PubChemLite - 12671-74-8 (C36H45NO2S)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCCCCN1C(=O)C2=C3C(=CC=C4C3=C(C=C2)C5=CC=CC=C5S4)C1=O

InChI

InChI=1S/C36H45NO2S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-26-37-35(38)29-23-22-28-27-20-17-18-21-31(27)40-32-25-24-30(36(37)39)33(29)34(28)32/h17-18,20-25H,2-16,19,26H2,1H3

InChIKey

YDQLECBCTASDOZ-UHFFFAOYSA-N

Compound name

14-octadecyl-8-thia-14-azapentacyclo[10.6.2.02,7.09,19.016,20]icosa-1(19),2,4,6,9,11,16(20),17-octaene-13,15-dione

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	556.32438	243.2
[M+Na]+	578.30632	260.6
[M+NH4]+	573.35092	251.6
[M+K]+	594.28026	243.6
[M-H]-	554.30982	247.7
[M+Na-2H]-	576.29177	246.9
[M]+	555.31655	248.0
[M]-	555.31765	248.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

556.32438

243.2

[M+Na]+

578.30632

260.6

[M+NH4]+

573.35092

251.6

[M+K]+

594.28026

243.6

[M-H]-

554.30982

247.7

[M+Na-2H]-

576.29177

246.9

[M]+

555.31655

248.0

[M]-

555.31765

248.0

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

12671-74-8

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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